USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.383 X(o=-0.38,f=-0.83) USER MOD Single : A 20 GLN : amide:sc= -0.0236 X(o=-0.024,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 1.958 7.697 -1.776 1.00 0.00 N ATOM 62 CA ARG A 6 1.998 8.868 -2.644 1.00 0.00 C ATOM 63 C ARG A 6 0.694 9.656 -2.556 1.00 0.00 C ATOM 64 O ARG A 6 0.691 10.829 -2.185 1.00 0.00 O ATOM 65 CB ARG A 6 2.255 8.448 -4.092 1.00 0.00 C ATOM 66 CG ARG A 6 3.000 9.493 -4.907 1.00 0.00 C ATOM 67 CD ARG A 6 3.746 8.863 -6.073 1.00 0.00 C ATOM 68 NE ARG A 6 2.924 8.800 -7.278 1.00 0.00 N ATOM 69 CZ ARG A 6 3.391 8.437 -8.468 1.00 0.00 C ATOM 70 NH1 ARG A 6 4.667 8.106 -8.610 1.00 0.00 N ATOM 71 NH2 ARG A 6 2.581 8.404 -9.518 1.00 0.00 N ATOM 0 HA ARG A 6 2.813 9.509 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.828 7.521 -4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.301 8.236 -4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.294 10.234 -5.283 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.705 10.021 -4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.648 9.438 -6.279 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.065 7.857 -5.799 1.00 0.00 H new ATOM 0 HE ARG A 6 1.938 9.048 -7.202 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.293 8.130 -7.805 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.023 7.828 -9.524 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.599 8.657 -9.412 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.941 8.125 -10.431 1.00 0.00 H new ATOM 85 N GLN A 7 -0.411 9.002 -2.900 1.00 0.00 N ATOM 86 CA GLN A 7 -1.720 9.641 -2.860 1.00 0.00 C ATOM 87 C GLN A 7 -2.040 10.141 -1.455 1.00 0.00 C ATOM 88 O GLN A 7 -2.807 11.088 -1.282 1.00 0.00 O ATOM 89 CB GLN A 7 -2.802 8.665 -3.326 1.00 0.00 C ATOM 90 CG GLN A 7 -4.091 9.346 -3.757 1.00 0.00 C ATOM 91 CD GLN A 7 -4.045 9.825 -5.195 1.00 0.00 C ATOM 92 OE1 GLN A 7 -4.246 9.047 -6.128 1.00 0.00 O ATOM 93 NE2 GLN A 7 -3.780 11.113 -5.382 1.00 0.00 N ATOM 0 H GLN A 7 -0.425 8.030 -3.209 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.699 10.497 -3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.415 8.077 -4.159 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.022 7.967 -2.518 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.922 8.652 -3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.286 10.195 -3.101 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.620 11.722 -4.580 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.737 11.493 -6.328 1.00 0.00 H new ATOM 102 N ALA A 8 -1.447 9.498 -0.455 1.00 0.00 N ATOM 103 CA ALA A 8 -1.668 9.878 0.935 1.00 0.00 C ATOM 104 C ALA A 8 -1.126 11.276 1.214 1.00 0.00 C ATOM 105 O ALA A 8 -1.768 12.077 1.894 1.00 0.00 O ATOM 106 CB ALA A 8 -1.024 8.864 1.868 1.00 0.00 C ATOM 0 H ALA A 8 -0.810 8.712 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.743 9.890 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.197 9.160 2.903 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.461 7.881 1.694 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.048 8.823 1.677 1.00 0.00 H new ATOM 112 N ARG A 9 0.060 11.562 0.687 1.00 0.00 N ATOM 113 CA ARG A 9 0.689 12.863 0.882 1.00 0.00 C ATOM 114 C ARG A 9 -0.267 13.991 0.505 1.00 0.00 C ATOM 115 O ARG A 9 -0.628 14.817 1.343 1.00 0.00 O ATOM 116 CB ARG A 9 1.968 12.964 0.048 1.00 0.00 C ATOM 117 CG ARG A 9 3.204 12.446 0.764 1.00 0.00 C ATOM 118 CD ARG A 9 3.654 13.399 1.860 1.00 0.00 C ATOM 119 NE ARG A 9 4.043 14.702 1.327 1.00 0.00 N ATOM 120 CZ ARG A 9 5.176 14.918 0.668 1.00 0.00 C ATOM 121 NH1 ARG A 9 6.027 13.922 0.463 1.00 0.00 N ATOM 122 NH2 ARG A 9 5.459 16.132 0.213 1.00 0.00 N ATOM 0 H ARG A 9 0.605 10.911 0.122 1.00 0.00 H new ATOM 0 HA ARG A 9 0.942 12.962 1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.833 12.404 -0.878 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.129 14.006 -0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.992 11.468 1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.012 12.309 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.847 13.529 2.581 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.495 12.962 2.398 1.00 0.00 H new ATOM 0 HE ARG A 9 3.410 15.489 1.469 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.812 12.988 0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.896 14.090 -0.043 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.806 16.900 0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.329 16.297 -0.293 1.00 0.00 H new ATOM 136 N ARG A 10 -0.673 14.018 -0.760 1.00 0.00 N ATOM 137 CA ARG A 10 -1.585 15.045 -1.248 1.00 0.00 C ATOM 138 C ARG A 10 -2.859 15.084 -0.408 1.00 0.00 C ATOM 139 O ARG A 10 -3.371 16.156 -0.090 1.00 0.00 O ATOM 140 CB ARG A 10 -1.937 14.790 -2.715 1.00 0.00 C ATOM 141 CG ARG A 10 -2.718 15.923 -3.360 1.00 0.00 C ATOM 142 CD ARG A 10 -2.997 15.642 -4.828 1.00 0.00 C ATOM 143 NE ARG A 10 -3.102 16.871 -5.610 1.00 0.00 N ATOM 144 CZ ARG A 10 -3.232 16.893 -6.932 1.00 0.00 C ATOM 145 NH1 ARG A 10 -3.272 15.758 -7.616 1.00 0.00 N ATOM 146 NH2 ARG A 10 -3.322 18.051 -7.572 1.00 0.00 N ATOM 0 H ARG A 10 -0.385 13.340 -1.466 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.084 16.010 -1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.018 14.628 -3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.520 13.872 -2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.660 16.065 -2.830 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.157 16.853 -3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.200 15.020 -5.236 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.923 15.074 -4.919 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.074 17.762 -5.114 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.203 14.865 -7.127 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.372 15.777 -8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.291 18.926 -7.049 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.422 18.066 -8.587 1.00 0.00 H new ATOM 160 N ASN A 11 -3.364 13.906 -0.054 1.00 0.00 N ATOM 161 CA ASN A 11 -4.579 13.806 0.747 1.00 0.00 C ATOM 162 C ASN A 11 -4.390 14.472 2.107 1.00 0.00 C ATOM 163 O ASN A 11 -5.318 15.073 2.649 1.00 0.00 O ATOM 164 CB ASN A 11 -4.970 12.339 0.936 1.00 0.00 C ATOM 165 CG ASN A 11 -5.734 11.787 -0.252 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.580 12.469 -0.832 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.439 10.546 -0.621 1.00 0.00 N ATOM 0 H ASN A 11 -2.951 13.009 -0.309 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.378 14.323 0.216 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.071 11.744 1.095 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.580 12.241 1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.920 10.122 -1.414 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.731 10.017 -0.112 1.00 0.00 H new ATOM 174 N ARG A 12 -3.183 14.362 2.651 1.00 0.00 N ATOM 175 CA ARG A 12 -2.872 14.953 3.947 1.00 0.00 C ATOM 176 C ARG A 12 -3.203 16.442 3.959 1.00 0.00 C ATOM 177 O ARG A 12 -3.952 16.915 4.814 1.00 0.00 O ATOM 178 CB ARG A 12 -1.395 14.744 4.286 1.00 0.00 C ATOM 179 CG ARG A 12 -1.092 14.838 5.772 1.00 0.00 C ATOM 180 CD ARG A 12 -1.567 13.600 6.516 1.00 0.00 C ATOM 181 NE ARG A 12 -1.508 13.776 7.965 1.00 0.00 N ATOM 182 CZ ARG A 12 -2.100 12.958 8.829 1.00 0.00 C ATOM 183 NH1 ARG A 12 -2.790 11.914 8.393 1.00 0.00 N ATOM 184 NH2 ARG A 12 -2.001 13.185 10.133 1.00 0.00 N ATOM 0 H ARG A 12 -2.404 13.869 2.214 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.484 14.457 4.701 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.082 13.766 3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.800 15.487 3.755 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.019 14.963 5.919 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.576 15.722 6.188 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.590 13.370 6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.953 12.747 6.229 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.984 14.570 8.334 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.868 11.736 7.392 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.243 11.288 9.059 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.470 13.987 10.472 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.455 12.557 10.796 1.00 0.00 H new ATOM 198 N ARG A 13 -2.639 17.176 3.005 1.00 0.00 N ATOM 199 CA ARG A 13 -2.872 18.611 2.906 1.00 0.00 C ATOM 200 C ARG A 13 -4.263 18.899 2.348 1.00 0.00 C ATOM 201 O ARG A 13 -4.883 19.906 2.688 1.00 0.00 O ATOM 202 CB ARG A 13 -1.810 19.263 2.019 1.00 0.00 C ATOM 203 CG ARG A 13 -1.734 18.667 0.623 1.00 0.00 C ATOM 204 CD ARG A 13 -0.729 19.408 -0.245 1.00 0.00 C ATOM 205 NE ARG A 13 -1.309 20.601 -0.857 1.00 0.00 N ATOM 206 CZ ARG A 13 -2.182 20.563 -1.857 1.00 0.00 C ATOM 207 NH1 ARG A 13 -2.574 19.398 -2.356 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.665 21.691 -2.361 1.00 0.00 N ATOM 0 H ARG A 13 -2.017 16.800 2.289 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.807 19.034 3.909 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.020 20.329 1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.837 19.165 2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.454 17.616 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.718 18.705 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.132 19.693 0.360 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.363 18.741 -1.026 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.028 21.513 -0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.205 18.528 -1.972 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.245 19.372 -3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.366 22.589 -1.980 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.335 21.660 -3.129 1.00 0.00 H new ATOM 222 N ARG A 14 -4.746 18.008 1.488 1.00 0.00 N ATOM 223 CA ARG A 14 -6.062 18.167 0.881 1.00 0.00 C ATOM 224 C ARG A 14 -7.155 18.161 1.945 1.00 0.00 C ATOM 225 O ARG A 14 -8.047 19.010 1.937 1.00 0.00 O ATOM 226 CB ARG A 14 -6.317 17.051 -0.134 1.00 0.00 C ATOM 227 CG ARG A 14 -7.621 17.210 -0.899 1.00 0.00 C ATOM 228 CD ARG A 14 -7.635 16.357 -2.158 1.00 0.00 C ATOM 229 NE ARG A 14 -8.980 16.221 -2.711 1.00 0.00 N ATOM 230 CZ ARG A 14 -9.323 15.283 -3.586 1.00 0.00 C ATOM 231 NH1 ARG A 14 -8.425 14.403 -4.006 1.00 0.00 N ATOM 232 NH2 ARG A 14 -10.567 15.223 -4.044 1.00 0.00 N ATOM 0 H ARG A 14 -4.246 17.169 1.196 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.084 19.128 0.367 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.490 17.021 -0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.325 16.093 0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.457 16.929 -0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.762 18.257 -1.166 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.979 16.803 -2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.235 15.369 -1.931 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.695 16.883 -2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.468 14.445 -3.657 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.692 13.684 -4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.261 15.898 -3.724 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.829 14.502 -4.716 1.00 0.00 H new ATOM 246 N ARG A 15 -7.080 17.198 2.858 1.00 0.00 N ATOM 247 CA ARG A 15 -8.064 17.081 3.927 1.00 0.00 C ATOM 248 C ARG A 15 -8.109 18.354 4.767 1.00 0.00 C ATOM 249 O ARG A 15 -9.151 18.710 5.318 1.00 0.00 O ATOM 250 CB ARG A 15 -7.741 15.880 4.818 1.00 0.00 C ATOM 251 CG ARG A 15 -7.964 14.540 4.138 1.00 0.00 C ATOM 252 CD ARG A 15 -9.445 14.219 4.013 1.00 0.00 C ATOM 253 NE ARG A 15 -9.999 13.695 5.258 1.00 0.00 N ATOM 254 CZ ARG A 15 -11.301 13.614 5.507 1.00 0.00 C ATOM 255 NH1 ARG A 15 -12.179 14.021 4.600 1.00 0.00 N ATOM 256 NH2 ARG A 15 -11.728 13.126 6.665 1.00 0.00 N ATOM 0 H ARG A 15 -6.348 16.488 2.879 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.043 16.933 3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.702 15.946 5.140 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.356 15.929 5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.508 14.553 3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.467 13.755 4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.988 15.119 3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.592 13.490 3.216 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.350 13.373 5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.855 14.397 3.709 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.179 13.958 4.793 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.056 12.813 7.365 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.728 13.064 6.855 1.00 0.00 H new ATOM 270 N TRP A 16 -6.972 19.034 4.861 1.00 0.00 N ATOM 271 CA TRP A 16 -6.881 20.267 5.635 1.00 0.00 C ATOM 272 C TRP A 16 -7.806 21.337 5.065 1.00 0.00 C ATOM 273 O TRP A 16 -8.543 21.991 5.804 1.00 0.00 O ATOM 274 CB TRP A 16 -5.440 20.778 5.652 1.00 0.00 C ATOM 275 CG TRP A 16 -5.193 21.825 6.695 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.794 21.922 7.918 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.280 22.925 6.607 1.00 0.00 C ATOM 278 NE1 TRP A 16 -5.310 23.016 8.594 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.379 23.647 7.812 1.00 0.00 C ATOM 280 CE3 TRP A 16 -3.387 23.368 5.627 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.620 24.787 8.061 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -2.634 24.500 5.876 1.00 0.00 C ATOM 283 CH2 TRP A 16 -2.754 25.199 7.085 1.00 0.00 C ATOM 0 H TRP A 16 -6.101 18.753 4.411 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.194 20.049 6.656 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.766 19.938 5.824 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.196 21.187 4.672 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.540 21.239 8.298 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.597 23.311 9.527 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.287 22.836 4.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.711 25.327 8.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.941 24.852 5.126 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.151 26.080 7.249 1.00 0.00 H new ATOM 294 N ARG A 17 -7.764 21.510 3.748 1.00 0.00 N ATOM 295 CA ARG A 17 -8.598 22.502 3.080 1.00 0.00 C ATOM 296 C ARG A 17 -10.074 22.261 3.381 1.00 0.00 C ATOM 297 O ARG A 17 -10.796 23.181 3.765 1.00 0.00 O ATOM 298 CB ARG A 17 -8.361 22.464 1.570 1.00 0.00 C ATOM 299 CG ARG A 17 -8.652 23.784 0.874 1.00 0.00 C ATOM 300 CD ARG A 17 -10.140 23.958 0.611 1.00 0.00 C ATOM 301 NE ARG A 17 -10.410 25.089 -0.273 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.155 25.079 -1.577 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.625 24.004 -2.144 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.429 26.147 -2.315 1.00 0.00 N ATOM 0 H ARG A 17 -7.161 20.976 3.122 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.324 23.487 3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.325 22.184 1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.987 21.686 1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.291 24.608 1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.107 23.827 -0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.539 23.046 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.661 24.105 1.557 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.816 25.932 0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.412 23.182 -1.579 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.430 23.999 -3.145 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.835 26.976 -1.881 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.233 26.139 -3.316 1.00 0.00 H new ATOM 318 N GLU A 18 -10.515 21.020 3.203 1.00 0.00 N ATOM 319 CA GLU A 18 -11.906 20.660 3.454 1.00 0.00 C ATOM 320 C GLU A 18 -12.240 20.785 4.938 1.00 0.00 C ATOM 321 O GLU A 18 -13.346 21.185 5.304 1.00 0.00 O ATOM 322 CB GLU A 18 -12.181 19.233 2.976 1.00 0.00 C ATOM 323 CG GLU A 18 -11.689 18.958 1.565 1.00 0.00 C ATOM 324 CD GLU A 18 -12.461 17.844 0.885 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.480 18.143 0.229 1.00 0.00 O ATOM 326 OE2 GLU A 18 -12.046 16.673 1.010 1.00 0.00 O ATOM 0 H GLU A 18 -9.930 20.247 2.886 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.540 21.350 2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.705 18.531 3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.254 19.044 3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -11.773 19.868 0.971 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.632 18.695 1.598 1.00 0.00 H new ATOM 333 N ARG A 19 -11.278 20.440 5.786 1.00 0.00 N ATOM 334 CA ARG A 19 -11.470 20.511 7.230 1.00 0.00 C ATOM 335 C ARG A 19 -11.669 21.955 7.681 1.00 0.00 C ATOM 336 O ARG A 19 -12.541 22.244 8.501 1.00 0.00 O ATOM 337 CB ARG A 19 -10.271 19.899 7.956 1.00 0.00 C ATOM 338 CG ARG A 19 -10.412 19.898 9.470 1.00 0.00 C ATOM 339 CD ARG A 19 -11.295 18.756 9.947 1.00 0.00 C ATOM 340 NE ARG A 19 -11.648 18.890 11.358 1.00 0.00 N ATOM 341 CZ ARG A 19 -12.580 19.723 11.806 1.00 0.00 C ATOM 342 NH1 ARG A 19 -13.250 20.492 10.959 1.00 0.00 N ATOM 343 NH2 ARG A 19 -12.845 19.788 13.105 1.00 0.00 N ATOM 0 H ARG A 19 -10.357 20.108 5.499 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.366 19.943 7.481 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.133 18.874 7.612 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.371 20.451 7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.427 19.813 9.928 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.835 20.848 9.798 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.205 18.726 9.347 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.779 17.809 9.791 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.151 18.312 12.036 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.050 20.445 9.960 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.965 21.131 11.306 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.332 19.198 13.760 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.561 20.428 13.448 1.00 0.00 H new ATOM 357 N GLN A 20 -10.855 22.856 7.141 1.00 0.00 N ATOM 358 CA GLN A 20 -10.942 24.269 7.489 1.00 0.00 C ATOM 359 C GLN A 20 -12.194 24.902 6.890 1.00 0.00 C ATOM 360 O GLN A 20 -12.712 25.889 7.412 1.00 0.00 O ATOM 361 CB GLN A 20 -9.697 25.013 7.002 1.00 0.00 C ATOM 362 CG GLN A 20 -9.304 26.185 7.887 1.00 0.00 C ATOM 363 CD GLN A 20 -8.686 25.745 9.199 1.00 0.00 C ATOM 364 OE1 GLN A 20 -9.336 25.772 10.245 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.424 25.336 9.151 1.00 0.00 N ATOM 0 H GLN A 20 -10.128 22.633 6.461 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.002 24.347 8.575 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.863 24.313 6.949 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.874 25.376 5.990 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.597 26.819 7.351 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.186 26.793 8.091 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.923 25.330 8.262 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.955 25.028 10.003 1.00 0.00 H new ATOM 374 N ARG A 21 -12.674 24.327 5.793 1.00 0.00 N ATOM 375 CA ARG A 21 -13.865 24.835 5.122 1.00 0.00 C ATOM 376 C ARG A 21 -15.021 24.986 6.107 1.00 0.00 C ATOM 377 O ARG A 21 -15.881 25.850 5.942 1.00 0.00 O ATOM 378 CB ARG A 21 -14.271 23.902 3.981 1.00 0.00 C ATOM 379 CG ARG A 21 -15.089 24.585 2.897 1.00 0.00 C ATOM 380 CD ARG A 21 -16.578 24.522 3.200 1.00 0.00 C ATOM 381 NE ARG A 21 -17.389 24.662 1.993 1.00 0.00 N ATOM 382 CZ ARG A 21 -18.673 24.999 2.006 1.00 0.00 C ATOM 383 NH1 ARG A 21 -19.290 25.232 3.156 1.00 0.00 N ATOM 384 NH2 ARG A 21 -19.344 25.106 0.866 1.00 0.00 N ATOM 0 H ARG A 21 -12.257 23.509 5.349 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.629 25.817 4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.373 23.477 3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -14.847 23.071 4.390 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.779 25.626 2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.892 24.109 1.936 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.810 23.573 3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.838 25.312 3.905 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.944 24.492 1.091 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.778 25.153 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -20.277 25.491 3.162 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -18.873 24.929 -0.021 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -20.331 25.365 0.877 1.00 0.00 H new ATOM 398 N ALA A 22 -15.034 24.138 7.130 1.00 0.00 N ATOM 399 CA ALA A 22 -16.083 24.178 8.142 1.00 0.00 C ATOM 400 C ALA A 22 -16.039 25.484 8.927 1.00 0.00 C ATOM 401 O ALA A 22 -17.076 26.070 9.234 1.00 0.00 O ATOM 402 CB ALA A 22 -15.954 22.989 9.082 1.00 0.00 C ATOM 0 H ALA A 22 -14.330 23.415 7.280 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.046 24.123 7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.743 23.031 9.833 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.044 22.064 8.513 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.982 23.019 9.575 1.00 0.00 H new ATOM 408 N ALA A 23 -14.831 25.934 9.250 1.00 0.00 N ATOM 409 CA ALA A 23 -14.652 27.172 9.999 1.00 0.00 C ATOM 410 C ALA A 23 -14.657 28.381 9.070 1.00 0.00 C ATOM 411 O ALA A 23 -15.397 29.340 9.289 1.00 0.00 O ATOM 412 CB ALA A 23 -13.358 27.123 10.798 1.00 0.00 C ATOM 0 H ALA A 23 -13.962 25.460 9.005 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.489 27.274 10.690 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.237 28.054 11.352 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.393 26.287 11.496 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.516 26.993 10.119 1.00 0.00 H new ATOM 418 N ALA A 24 -13.827 28.329 8.034 1.00 0.00 N ATOM 419 CA ALA A 24 -13.737 29.420 7.071 1.00 0.00 C ATOM 420 C ALA A 24 -15.085 29.676 6.405 1.00 0.00 C ATOM 421 O ALA A 24 -15.473 30.824 6.189 1.00 0.00 O ATOM 422 CB ALA A 24 -12.678 29.113 6.023 1.00 0.00 C ATOM 0 H ALA A 24 -13.207 27.543 7.840 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.449 30.324 7.608 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.622 29.936 5.311 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.711 28.987 6.509 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.942 28.195 5.497 1.00 0.00 H new ATOM 428 N ALA A 25 -15.794 28.599 6.081 1.00 0.00 N ATOM 429 CA ALA A 25 -17.098 28.708 5.440 1.00 0.00 C ATOM 430 C ALA A 25 -18.205 28.205 6.360 1.00 0.00 C ATOM 431 O ALA A 25 -18.172 27.064 6.821 1.00 0.00 O ATOM 432 CB ALA A 25 -17.108 27.937 4.129 1.00 0.00 C ATOM 0 H ALA A 25 -15.487 27.642 6.252 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.286 29.761 5.231 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.088 28.027 3.661 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.349 28.344 3.462 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -16.894 26.886 4.323 1.00 0.00 H new ATOM 438 N ARG A 26 -19.185 29.064 6.624 1.00 0.00 N ATOM 439 CA ARG A 26 -20.301 28.707 7.491 1.00 0.00 C ATOM 440 C ARG A 26 -21.520 28.302 6.669 1.00 0.00 C ATOM 441 O ARG A 26 -22.171 29.143 6.049 1.00 0.00 O ATOM 442 CB ARG A 26 -20.657 29.878 8.408 1.00 0.00 C ATOM 443 CG ARG A 26 -19.593 30.183 9.449 1.00 0.00 C ATOM 444 CD ARG A 26 -18.500 31.076 8.883 1.00 0.00 C ATOM 445 NE ARG A 26 -17.753 31.761 9.935 1.00 0.00 N ATOM 446 CZ ARG A 26 -18.220 32.809 10.604 1.00 0.00 C ATOM 447 NH1 ARG A 26 -19.426 33.290 10.333 1.00 0.00 N ATOM 448 NH2 ARG A 26 -17.481 33.378 11.548 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.869 27.125 6.609 1.00 0.00 O ATOM 0 H ARG A 26 -19.228 30.012 6.250 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.997 27.856 8.101 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -20.823 30.767 7.800 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.597 29.659 8.915 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -20.053 30.670 10.309 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.154 29.251 9.807 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -17.815 30.475 8.284 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -18.944 31.814 8.215 1.00 0.00 H new ATOM 0 HE ARG A 26 -16.822 31.416 10.168 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -19.998 32.855 9.609 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -19.782 34.095 10.849 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -16.553 33.011 11.760 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -17.840 34.183 12.061 1.00 0.00 H new